Crystallography Open Database

Information card for entry 7251060

Preview

Coordinates	7251060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl2 N3 S
Calculated formula	C18 H21 Cl2 N3 S
Title of publication	Beyond hydrogen bonds: unveiling the structure-directing role of side-on X···π interactions in adamantane-thiourea crystals
Authors of publication	Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Mutairi, Aamal A; El-Emam, Ali A.; Gomila, Rosa Maria; Frontera, Antonio; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2025
a	7.2877 ± 0.0001 Å
b	11.4798 ± 0.0002 Å
c	11.5478 ± 0.0001 Å
α	71.734 ± 0.001°
β	79.215 ± 0.001°
γ	83.192 ± 0.001°
Cell volume	899.36 ± 0.02 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7251060.html